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Li5Mg3Ag4

Alexandria ALEX

Alex-ID: agm005695589 · Space group: P-1 (#2)

Basic Information

Formula
Li5Mg3Ag4
Alex-ID
agm005695589
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
213.45
ų
Cell a
5.7010
Å
Cell b
9.0069
Å
Cell c
10.7582
Å
α angle
151.03
°
β angle
58.29
°
γ angle
127.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mg3Ag4
Li
5.00 · 41.7%
Mg
3.00 · 25.0%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.1657
eV/atom
Corrected total energy
-27.7468
eV
Raw total energy
-27.7468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Li8Ag5 LiMg2Ag LiAg

Computed at

2023-06-29 12:26:16.303579

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695589).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005695589
data_agm005695589
_cell_length_a     5.70098
_cell_length_b     9.00692
_cell_length_c     10.75821
_cell_angle_alpha  151.02517
_cell_angle_beta   58.29457
_cell_angle_gamma  127.09395
_cell_volume       213.45070
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.34837 0.67639 0.83819 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.74039 0.50318 0.00432 1.00000
  Li4 Li 0.25961 0.49682 0.99568 1.00000
  Li5 Li 0.65163 0.32361 0.16181 1.00000
  Mg1 Mg 0.63993 0.20068 0.34751 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.36007 0.79932 0.65249 1.00000
  Ag1 Ag 0.89838 0.86271 0.67904 1.00000
  Ag2 Ag 0.82557 0.65463 0.83784 1.00000
  Ag3 Ag 0.17443 0.34537 0.16216 1.00000
  Ag4 Ag 0.10162 0.13729 0.32096 1.00000
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